A412997   

GtoPdb Ligand ID: 3301

Synonyms: A-412,997 | A-412997
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 45.23
Molecular weight 309.18
XLogP 2.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1cccc(c1)C)CN1CCC(CC1)c1ccccn1
Isomeric SMILES O=C(Nc1cccc(c1)C)CN1CCC(CC1)c1ccccn1
InChI InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)
InChI Key JFCDMGGMCUKHST-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
Synonyms
A-412,997 | A-412997
Database Links
CAS Registry No. 630116-49-3 (source: Scifinder)
ChEMBL Ligand CHEMBL375596
GtoPdb PubChem SID 178100338
PubChem CID 10425450
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Wikipedia A-412,997